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Molecular docking

Identification, structure-activity relationship and in silico molecular docking analyses of five novel angiotensin I-converting enzyme (ACE)-inhibitory peptides from stone fish (Actinopyga lecanora) hydrolysates

Shehu Muhammad Auwal, Najib Zainal Abidin, [ ... ], Nazamid Saari

Molecular mechanisms involved in drug-induced liver injury caused by urate-lowering Chinese herbs: A network pharmacology study and biology experiments

Fan Li, Yi-Zhu Dong, [ ... ], Bing Zhang

Chemical profile of Lippia thymoides, evaluation of the acetylcholinesterase inhibitory activity of its essential oil, and molecular docking and molecular dynamics simulations

Sebastião Gomes Silva, Renato Araújo da Costa, [ ... ], Eloisa Helena de Aguiar Andrade

Electrochemical, spectroscopic and theoretical monitoring of anthracyclines’ interactions with DNA and ascorbic acid by adopting two routes: Cancer cell line studies

Fouzia Perveen, Nasima Arshad, [ ... ], Hummera Rafique

Computational quantum chemistry, molecular docking, and ADMET predictions of imidazole alkaloids of Pilocarpus microphyllus with schistosomicidal properties

Jefferson A. Rocha, Nayra C. S. Rego, [ ... ], Francisco C. A. Lima

Predicting opioid receptor binding affinity of pharmacologically unclassified designer substances using molecular docking

Christopher R. Ellis, Naomi L. Kruhlak, [ ... ], Lidiya Stavitskaya

Interaction of microtubule depolymerizing agent indanocine with different human αβ tubulin isotypes

Bajarang Vasant Kumbhar, Dulal Panda, Ambarish Kunwar

Molecular modeling, dynamics simulations, and binding efficiency of berberine derivatives: A new group of RAF inhibitors for cancer treatment

Parham Jabbarzadeh Kaboli, Patimah Ismail, King-Hwa Ling

Computational study of HIV gp120 as a target for polyanionic entry inhibitors: Exploiting the V3 loop region

Louis R. Hollingsworth IV, Anne M. Brown, Richard D. Gandour, David R. Bevan

Inhibition of HEWL fibril formation by taxifolin: Mechanism of action

Mohsen Mahdavimehr, Ali Akbar Meratan, [ ... ], Mohsen Nemat-Gorgani

Emodin reverses leukemia multidrug resistance by competitive inhibition and downregulation of P-glycoprotein

Hongping Min, Miaomiao Niu, [ ... ], Fang Yan

A Sequence in the loop domain of hepatitis C virus E2 protein identified in silico as crucial for the selective binding to human CD81

Chun-Chun Chang, Hao-Jen Hsu, [ ... ], Je-Wen Liou

Tyrosinase inhibitory activity, molecular docking studies and antioxidant potential of chemotypes of Lippia origanoides (Verbenaceae) essential oils

Alessandra P. da Silva, Natália de F. Silva, [ ... ], Joyce Kelly R. da Silva

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